4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide

C27H26N4O3 — CID 134328747

IUPAC4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide
SMILESCc1nn(Cc2ccc(C(N)=O)cc2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-25(19(2)31(30-18)16-20-8-12-22(13-9-20)26(28)32)29-27(33)23-14-10-21(11-15-23)17-34-24-6-4-3-5-7-24/h3-15H,16-17H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyFGKVCZXACAUBPS-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.48
Rot. Bonds8

About 4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide

4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide (PubChem CID 134328747) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide
PubChem CID134328747
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide
SMILESCc1nn(Cc2ccc(C(N)=O)cc2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-25(19(2)31(30-18)16-20-8-12-22(13-9-20)26(28)32)29-27(33)23-14-10-21(11-15-23)17-34-24-6-4-3-5-7-24/h3-15H,16-17H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyFGKVCZXACAUBPS-UHFFFAOYSA-N
XLogP4.48
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide?
The IUPAC name of 4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide (CID 134328747) is 4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide is Cc1nn(Cc2ccc(C(N)=O)cc2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of 4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide?
The InChIKey is FGKVCZXACAUBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-25(19(2)31(30-18)16-20-8-12-22(13-9-20)26(28)32)29-27(33)23-14-10-21(11-15-23)17-34-24-6-4-3-5-7-24/h3-15H,16-17H2,1-2H3,(H2,28,32)(H,29,33).
What are the key properties of 4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide?
4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 134328747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).